methyl 4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]benzoate Openeye Name: methyl 4-[[3-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]benzoate CAS Name: 4-[[[1-oxo-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]benzoate Traditional Name: 4-[[3-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanoylamino]methyl]benzoic acid methyl ester Formula: C18H18N4O3S2 MolecularWeight: 402.49052

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CCN2C(=NNC2=S)C3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CCN2C(=NNC2=S)C3=CC=CS3

InChI

InChI=1S/C18H18N4O3S2/c1-25-17(24)13-6-4-12(5-7-13)11-19-15(23)8-9-22-16(20-21-18(22)26)14-3-2-10-27-14/h2-7,10H,8-9,11H2,1H3,(H,19,23)(H,21,26)